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examples/9_Ahneman_Science_CN_Coupling/additive-list.csv

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+component,name,Additive_SMILES
+1,4-phenylisoxazole,o1cc(cn1)c2ccccc2
+2,5-phenylisoxazole,o1nccc1c2ccccc2
+3,3-phenylisoxazole,o1ccc(n1)c2ccccc2
+4,ethyl-3-methylisoxazole-5-carboxylate,CCOC(=O)c1onc(C)c1
+5,3-methylisoxazole,Cc1ccon1
+6,ethyl-5-methylisoxazole-3-carboxylate,CCOC(=O)c1cc(C)on1
+8,5-methylisoxazole,Cc1oncc1
+9,ethyl-isoxazole-3-carboxylate,CCOC(=O)c1ccon1
+10,benzo[c]isoxazole,o1cc2ccccc2n1
+11,ethyl-5-methylisoxazole-4-carboxylate,CCOC(=O)c1cnoc1C
+12,"3,5-dimethylisoxazole",Cc1onc(C)c1
+13,ethyl-isoxazole-4-carboxylate,CCOC(=O)c1conc1
+14,methyl-isoxazole-5-carboxylate,COC(=O)c1oncc1
+15,benzo[d]isoxazole,o1ncc2ccccc12
+16,"5-(2,6-difluorophenyl)isoxazole",Fc1cccc(F)c1c2oncc2
+17,3-methyl-5-phenylisoxazole,Cc1cc(on1)c2ccccc2
+18,"N,N-dibenzylisoxazol-5-amine",C(N(Cc1ccccc1)c2oncc2)c3ccccc3
+19,"N,N-dibenzylisoxazol-3-amine",C(N(Cc1ccccc1)c2ccon2)c3ccccc3
+20,5-methyl-3-(1H-pyrrol-1-yl)isoxazole,Cc1onc(c1)n2cccc2
+21,methyl-5-(furan-2-yl)isoxazole-3-carboxylate,COC(=O)c1cc(on1)c2occc2
+22,methyl-5-(thiophen-2-yl)isoxazole-3-carboxylate,COC(=O)c1cc(on1)c2sccc2
+23,ethyl-3-methoxyisoxazole-5-carboxylate,CCOC(=O)c1onc(OC)c1

examples/9_Ahneman_Science_CN_Coupling/aryl_halide-list.csv

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+component,name,Aryl_halide_SMILES
+1,1-chloro-4-(trifluoromethyl)benzene,FC(F)(F)c1ccc(Cl)cc1
+2,1-bromo-4-(trifluoromethyl)benzene,FC(F)(F)c1ccc(Br)cc1
+3,1-iodo-4-(trifluoromethyl)benzene,FC(F)(F)c1ccc(I)cc1
+4,1-chloro-4-methoxybenzene,COc1ccc(Cl)cc1
+5,1-bromo-4-methoxybenzene,COc1ccc(Br)cc1
+6,1-iodo-4-methoxybenzene,COc1ccc(I)cc1
+7,1-chloro-4-ethylbenzene,CCc1ccc(Cl)cc1
+8,1-bromo-4-ethylbenzene,CCc1ccc(Br)cc1
+9,1-ethyl-4-iodobenzene,CCc1ccc(I)cc1
+10,2-chloropyridine,Clc1ccccn1
+11,2-bromopyridine,Brc1ccccn1
+12,2-iodopyridine,Ic1ccccn1
+13,3-chloropyridine,Clc1cccnc1
+14,3-bromopyridine,Brc1cccnc1
+15,3-iodopyridine,Ic1cccnc1

examples/9_Ahneman_Science_CN_Coupling/base-list.csv

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+component,name,CAS,Base_SMILES
+1,P2Et,165535-45-5,CN(C)P(N(C)C)(N(C)C)=NP(N(C)C)(N(C)C)=NCC
+2,BTMG,29166-72-1,CN(C)/C(N(C)C)=N\C(C)(C)C
+3,MTBD,84030-20-6,CN1CCCN2CCCN=C12